FMO DATABASE

FMODB ID: NL25Q

Calculation Name: 2DA9-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DA9

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R550

Base Structure: SolutionNMR

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	70
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-377386.817632
FMO2-HF: Nuclear repulsion	350564.398064
FMO2-HF: Total energy	-26822.419568
FMO2-MP2: Total energy	-26900.126798

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-81.803	-80.974	-0.001	-0.42	-0.408	-0.001

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.914

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	-0.031	-0.004	3.749	-6.109	-5.280	-0.001	-0.420	-0.408	-0.001
4	A	4	GLY	0	0.052	0.019	5.995	3.411	3.411	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.035	-0.023	9.051	-2.508	-2.508	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.023	-0.012	11.375	1.223	1.223	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.051	0.029	14.258	1.373	1.373	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.847	-0.908	15.012	-19.602	-19.602	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.001	-0.008	16.388	0.638	0.638	0.000	0.000	0.000	0.000
10	A	10	CYS	0	0.006	0.015	18.248	-0.169	-0.169	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.925	0.972	21.452	12.410	12.410	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.052	0.024	23.191	0.162	0.162	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.106	-0.049	26.559	-0.144	-0.144	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.022	0.011	29.066	0.330	0.330	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.028	-0.008	31.976	-0.172	-0.172	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.075	-0.081	33.661	0.173	0.173	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.925	-0.971	35.322	-8.324	-8.324	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.021	0.003	36.291	0.035	0.035	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.029	-0.010	38.075	0.167	0.167	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.040	-0.029	39.979	0.336	0.336	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.926	-0.971	38.711	-8.042	-8.042	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.923	-0.957	36.555	-8.459	-8.459	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.850	-0.887	34.724	-8.823	-8.823	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.050	-0.023	28.729	0.059	0.059	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	-0.019	33.129	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.033	-0.013	29.242	-0.300	-0.300	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.955	0.969	30.972	9.148	9.148	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.931	-0.965	30.040	-9.983	-9.983	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.050	-0.027	27.648	0.159	0.159	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.893	-0.923	26.442	-11.177	-11.177	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.071	-0.058	20.019	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.011	0.016	23.335	0.136	0.136	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.025	-0.007	19.266	-0.515	-0.515	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.013	-0.015	20.481	0.647	0.647	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.044	-0.020	21.121	-0.616	-0.616	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.014	-0.020	23.334	-0.680	-0.680	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.843	0.930	18.799	16.045	16.045	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.798	-0.895	25.142	-9.989	-9.989	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.082	-0.055	28.049	-0.311	-0.311	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.039	-0.025	29.684	-0.203	-0.203	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.955	-0.970	30.730	-9.231	-9.231	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.000	0.006	28.126	-0.179	-0.179	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.014	0.000	29.944	0.353	0.353	0.000	0.000	0.000	0.000
44	A	44	TRP	0	-0.045	-0.006	30.935	0.199	0.199	0.000	0.000	0.000	0.000
45	A	45	TRP	0	-0.011	-0.017	24.359	-0.638	-0.638	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.792	-0.858	27.139	-10.597	-10.597	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.002	-0.008	25.268	-0.692	-0.692	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.953	-0.980	24.733	-11.900	-11.900	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.015	-0.003	25.272	-0.446	-0.446	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.040	-0.023	27.630	0.265	0.265	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.004	0.009	28.548	0.350	0.350	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.933	0.971	29.971	9.295	9.295	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.856	0.902	27.777	10.766	10.766	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.055	0.039	30.038	0.380	0.380	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.014	-0.019	30.095	-0.465	-0.465	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.007	0.002	25.359	0.134	0.134	0.000	0.000	0.000	0.000
57	A	57	PRO	0	0.040	0.026	30.785	-0.203	-0.203	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.900	-0.960	26.734	-11.687	-11.687	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.020	-0.025	28.198	-0.256	-0.256	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.031	-0.007	30.314	0.129	0.129	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.001	-0.005	25.340	-0.095	-0.095	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.949	0.967	22.996	11.721	11.721	0.000	0.000	0.000	0.000
63	A	63	LEU	0	0.023	0.014	18.358	-0.293	-0.293	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.048	-0.016	16.773	0.156	0.156	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.015	-0.015	14.698	-0.468	-0.468	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.013	0.003	11.991	-1.904	-1.904	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.040	-0.004	11.345	1.305	1.305	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.026	-0.019	12.368	-1.547	-1.547	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.049	-0.034	14.622	-0.284	-0.284	0.000	0.000	0.000	0.000
70	A	70	GLY	-1	-0.912	-0.937	16.870	-15.951	-15.951	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLY)